1-carbonochloridoylperoxybutyl cyclopentanecarboxylate

C11H17ClO5 — CID 86598003

IUPAC1-carbonochloridoylperoxybutyl cyclopentanecarboxylate
SMILESCCCC(OOC(=O)Cl)OC(=O)C1CCCC1
InChIInChI=1S/C11H17ClO5/c1-2-5-9(16-17-11(12)14)15-10(13)8-6-3-4-7-8/h8-9H,2-7H2,1H3
InChIKeyDWUGNDFDMRNJPD-UHFFFAOYSA-N
MW264.70 g/mol
LogP3.15
Rot. Bonds6

About 1-carbonochloridoylperoxybutyl cyclopentanecarboxylate

1-carbonochloridoylperoxybutyl cyclopentanecarboxylate (PubChem CID 86598003) has the molecular formula C11H17ClO5 and a molecular weight of 264.70 g/mol. Its IUPAC name is 1-carbonochloridoylperoxybutyl cyclopentanecarboxylate.

Molecular Properties

Compound Name1-carbonochloridoylperoxybutyl cyclopentanecarboxylate
PubChem CID86598003
Molecular FormulaC11H17ClO5
Molecular Weight264.70 g/mol
Exact Mass264.08
IUPAC Name1-carbonochloridoylperoxybutyl cyclopentanecarboxylate
SMILESCCCC(OOC(=O)Cl)OC(=O)C1CCCC1
InChIInChI=1S/C11H17ClO5/c1-2-5-9(16-17-11(12)14)15-10(13)8-6-3-4-7-8/h8-9H,2-7H2,1H3
InChIKeyDWUGNDFDMRNJPD-UHFFFAOYSA-N
XLogP3.15
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.70
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

1-carbonochloridoyloxybutyl cyclopentanecarboxylate
CID 87135742
1-chlorobutyl cyclohexanecarboxylate
CID 67231020
1-chloropentyl cyclopentanecarboxylate
CID 174299638
1-chlorohexadecyl cyclohexanecarboxylate
CID 172567002
3-pentan-2-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262957
2,4-dimethylhexan-3-yl cyclopentanecarboxylate
CID 70668581
sodium 2-(4-chlorophenyl)-4-[1-(cyclohexanecarbonyloxy)butoxycarbonylamino]butanoate
CID 66753563
tetradecan-3-yl cyclobutanecarboxylate
CID 544011
(4-methylsulfonyl-1-methylsulfonyloxybutan-2-yl) cyclopentanecarboxylate
CID 59891574
1-ethoxypropan-2-yl cyclohexanecarboxylate
CID 126603945
pentan-2-yl piperidine-4-carboxylate;hydrochloride
CID 156695662
[1-cyclohexyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclopentanecarboxylate
CID 67478212

Frequently Asked Questions

What is the IUPAC name of 1-carbonochloridoylperoxybutyl cyclopentanecarboxylate?
The IUPAC name of 1-carbonochloridoylperoxybutyl cyclopentanecarboxylate (CID 86598003) is 1-carbonochloridoylperoxybutyl cyclopentanecarboxylate.
What is the SMILES notation for 1-carbonochloridoylperoxybutyl cyclopentanecarboxylate?
The canonical SMILES for 1-carbonochloridoylperoxybutyl cyclopentanecarboxylate is CCCC(OOC(=O)Cl)OC(=O)C1CCCC1.
What is the InChIKey of 1-carbonochloridoylperoxybutyl cyclopentanecarboxylate?
The InChIKey is DWUGNDFDMRNJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClO5/c1-2-5-9(16-17-11(12)14)15-10(13)8-6-3-4-7-8/h8-9H,2-7H2,1H3.
What are the key properties of 1-carbonochloridoylperoxybutyl cyclopentanecarboxylate?
1-carbonochloridoylperoxybutyl cyclopentanecarboxylate has a molecular weight of 264.70 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbonochloridoylperoxybutyl cyclopentanecarboxylate is sourced from PubChem (CID 86598003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).